Related papers: An orthogonal electronic state view on charge delo…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit coupling. The procedure is applied to a…
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefunction. Our approach is not based on excited-state densities and…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…
A model Hamiltonian is proposed in order to understand the localization-delocalization transition in a quantum dot, where there are two gate voltages: top and side. Considering energetically favorable degrees of freedom only, we achieve a…
We present a systematic analysis and classification of several models of quantum batteries involving different combinations of two level systems and quantum harmonic oscillators. In particular, we study energy transfer processes from a…
We investigate a tight-binding electronic chain featuring diagonal and off-diagonal disorder, these being modelled through the long-range-correlated fractional Brownian motion. Particularly, by employing exact diagonalization methods, we…
In this letter we present an experimental realization of the quantum mechanics textbook example of two interacting electronic quantum states that hybridize forming a molecular state. In our particular realization, the quantum states…
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
Non-orthogonal configuration interaction (NOCI) is a generalization of the standard orthogonal configuration interaction (CI) method and offers a highly flexible framework for describing ground and excited electronic states. However, this…
The electron-hole pair created via photon absorption in organic photoconversion systems must overcome the Coulomb attraction to achieve long-range charge separation. We show that this process is facilitated through the formation of excited,…
We analyze electromagnetically induced transparency and light storage in an ensemble of atoms with multiple excited levels (multi-Lambda configuration) which are coupled to one of the ground states by quantized signal fields and to the…
The interaction between molecular (atomic) electron(s) and the vacuum field of a reflective cavity generates a significant interest thanks to the rapid developments in nanophotonics. Such interaction which lies within the realm of cavity…
We show that a discrete tight-binding model representing either a random or a quasiperiodic array of bonds, can have the entire energy spectrum or a substantial part of it absolutely continuous, populated by extended eigenfunctions only,…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…